Detailed information for compound 1317258

Basic information

Technical information
  • TDR Targets ID: 1317258
  • Name: 3-(4-methoxyphenyl)-1-prop-2-enyl-1-(5-pyridi n-4-yl-1,3,4-thiadiazol-2-yl)urea
  • MW: 367.425 | Formula: C18H17N5O2S
  • H donors: 1 H acceptors: 4 LogP: 2.65 Rotable bonds: 8
    Rule of 5 violations (Lipinski): 1
  • SMILES: COc1ccc(cc1)NC(=O)N(c1nnc(s1)c1ccncc1)CC=C
  • InChi: 1S/C18H17N5O2S/c1-3-12-23(17(24)20-14-4-6-15(25-2)7-5-14)18-22-21-16(26-18)13-8-10-19-11-9-13/h3-11H,1,12H2,2H3,(H,20,24)
  • InChiKey: LLCRYZWYWUOEOG-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • 1-allyl-3-(4-methoxyphenyl)-1-[5-(4-pyridyl)-1,3,4-thiadiazol-2-yl]urea
  • Oprea1_113659
  • 1-Allyl-3-(4-methoxyphenyl)-1-(5-pyridin-4-yl-[1,3,4]thiadiazol-2-yl)urea
  • 1-Allyl-3-(4-methoxy-phenyl)-1-(5-pyridin-4-yl-[1,3,4]thiadiazol-2-yl)-urea
  • BAS 04914401
  • MLS001206127
  • SMR000523087
  • A2873/0121078
  • Oprea1_631760
  • ZINC00785022

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Influenza A virus Nonstructural protein 1 Starlite/ChEMBL No references
Homo sapiens glutaminase Starlite/ChEMBL No references
Mus musculus RAR-related orphan receptor gamma Starlite/ChEMBL No references
Homo sapiens nuclear factor, erythroid 2-like 2 Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Schistosoma mansoni glutaminase Get druggable targets OG5_129245 All targets in OG5_129245
Loa Loa (eye worm) glutaminase Get druggable targets OG5_129245 All targets in OG5_129245
Trichomonas vaginalis glutaminase, putative Get druggable targets OG5_129245 All targets in OG5_129245
Loa Loa (eye worm) glutaminase 2 Get druggable targets OG5_129245 All targets in OG5_129245
Brugia malayi glutaminase DH11.1 Get druggable targets OG5_129245 All targets in OG5_129245
Mycobacterium ulcerans glutaminase Get druggable targets OG5_129245 All targets in OG5_129245
By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Mycobacterium tuberculosis Hypothetical protein Nonstructural protein 1   230 aa 202 aa 23.8 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Schistosoma mansoni cathepsin B-like peptidase (C01 family) 0.0308 0.924 0.924
Entamoeba histolytica hypothetical protein 0.0043 0 0.5
Echinococcus granulosus cathepsin b 0.0308 0.924 1
Schistosoma mansoni cathepsin B-like peptidase (C01 family) 0.0308 0.924 0.924
Trypanosoma brucei cysteine peptidase C (CPC) 0.0102 0.2034 0.5
Brugia malayi cathepsin B-like cysteine proteinase 0.0308 0.924 0.924
Echinococcus multilocularis cathepsin b 0.0308 0.924 1
Loa Loa (eye worm) glutaminase 2 0.033 1 1
Mycobacterium ulcerans glutaminase 0.033 1 0.5
Schistosoma mansoni glutaminase 0.033 1 1
Loa Loa (eye worm) hypothetical protein 0.0308 0.924 0.9046
Loa Loa (eye worm) glutaminase 0.033 1 1
Schistosoma mansoni cathepsin B-like peptidase (C01 family) 0.0308 0.924 0.924
Echinococcus multilocularis cathepsin b 0.0308 0.924 1
Leishmania major cysteine peptidase C (CPC),CPC cysteine peptidase, Clan CA, family C1, Cathepsin B-like 0.0102 0.2034 0.5
Trichomonas vaginalis glutaminase, putative 0.033 1 1
Giardia lamblia Cathepsin B precursor 0.0102 0.2034 0.5
Schistosoma mansoni cathepsin B-like peptidase (C01 family) 0.0102 0.2034 0.2034
Echinococcus granulosus cathepsin b 0.0308 0.924 1
Entamoeba histolytica hypothetical protein 0.0043 0 0.5
Trypanosoma cruzi cysteine peptidase C (CPC), putative 0.0308 0.924 1
Entamoeba histolytica hypothetical protein 0.0043 0 0.5
Schistosoma mansoni SmCB2 peptidase (C01 family) 0.0308 0.924 0.924
Entamoeba histolytica hypothetical protein 0.0043 0 0.5
Giardia lamblia Cathepsin B precursor 0.0102 0.2034 0.5
Toxoplasma gondii cathepsin B 0.0102 0.2034 0.5
Giardia lamblia Cathepsin B precursor 0.0102 0.2034 0.5

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) 0.1169 uM PUBCHEM_BIOASSAY: Primary qHTS for delayed death inhibitors of the malarial parasite plastid, 48 hour incubation. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488752, AID488774, AID504848, AID504850] ChEMBL. No reference
Potency (functional) = 7.0795 um PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 8.1995 uM PUBCHEM_BIOASSAY: Nrf2 qHTS screen for inhibitors. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493153, AID493163, AID504648] ChEMBL. No reference
Potency (functional) = 11.2202 um PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 12.5893 uM PubChem BioAssay. qHTS for Inhibitors of Glutaminase (GLS). (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 18.526 uM PUBCHEM_BIOASSAY: Primary qHTS for delayed death inhibitors of the malarial parasite plastid, 96 hour incubation. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488745, AID488752, AID488774, AID504848, AID504850] ChEMBL. No reference
Potency (binding) = 22.3872 um PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)] ChEMBL. No reference
Potency (functional) 23.0999 uM PUBCHEM_BIOASSAY: qHTS screen for small molecules that inhibit ELG1-dependent DNA repair in human embryonic kidney (HEK293T) cells expressing luciferase-tagged ELG1. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493107, AID493125] ChEMBL. No reference
Potency (functional) 39.8107 uM PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Activators of N370S glucocerebrosidase as a Potential Chaperone Treatment of Gaucher Disease. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1473, AID2293, AID2577, AID2578, AID2587, AID2588, AID2589, AID2590, AID2592, AID2593, AID2595, AID2596, AID2597, AID2613, AID2671, AID488845] ChEMBL. No reference

Phenotypes

Whole-cell/tissue/organism interactions

Species name Source Reference Is orphan
Plasmodium falciparum ChEMBL23

Many chemical entities in TDR Targets come from high-throughput screenings with whole cells or tissue samples, and not all assayed compounds have been tested against a single a single target protein, probably because they get ruled out during screening process. Even if these compounds may have not been of interest in the original screening, they may come as interesting leads for other screening assays. Furthermore, we may be able to propose drug-target associations using chemical similarities and network patterns.

Annotated phenotypes:

We have no manually annotated phenotypes for this drug. What does this mean? / Care to help?
In TDR Targets, information about phenotypes that are caused by drugs, or by genetic manipulation of cells (e.g. gene knockouts or knockdowns) is manually curated from the literature. These descriptions help to describe the potential of the target for drug development. If no information is available for this gene or if the information is incomplete, this may mean that i) the papers containing this information either appeared after the curation effort for this organism was carried out or they were inadvertently missed by curators; or that ii) the curation effort for this organism has not yet started.
 
In any case, if you have information about papers containing relevant validation data for this target, please log in using your TDR Targets username and password and send them to us using the corresponding form in this page (only visible to registered users) or contact us.

External resources for this compound

Bibliographic References

No literature references available for this target.

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